2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride

C10H7ClFN3O — CID 50849352

IUPAC2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride
SMILESCc1nn(-c2ccc(F)cc2)nc1C(=O)Cl
InChIInChI=1S/C10H7ClFN3O/c1-6-9(10(11)16)14-15(13-6)8-4-2-7(12)3-5-8/h2-5H,1H3
InChIKeyYBWRLBBTSLBGAG-UHFFFAOYSA-N
MW239.64 g/mol
LogP2.09
Rot. Bonds2

About 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride

2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride (PubChem CID 50849352) has the molecular formula C10H7ClFN3O and a molecular weight of 239.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride
PubChem CID50849352
Molecular FormulaC10H7ClFN3O
Molecular Weight239.64 g/mol
Exact Mass239.03
IUPAC Name2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride
SMILESCc1nn(-c2ccc(F)cc2)nc1C(=O)Cl
InChIInChI=1S/C10H7ClFN3O/c1-6-9(10(11)16)14-15(13-6)8-4-2-7(12)3-5-8/h2-5H,1H3
InChIKeyYBWRLBBTSLBGAG-UHFFFAOYSA-N
XLogP2.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-methylphenyl)triazole-4-carboxylic acid
CID 1476841
N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921
5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 54858922
2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 95909871
5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 174597828
methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
CID 95909870
5-methyl-2-naphthalen-2-yltriazole-4-carboxylic acid
CID 22268030
N-(3,4-dichlorophenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 26085730
(2-fluorophenyl)-[4-(5-methyl-2-phenyltriazole-4-carbonyl)piperazin-1-yl]methanone
CID 30752856
N-[2-(dimethylamino)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 46687305
N-(4-acetylphenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 8712853

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride?
The IUPAC name of 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride (CID 50849352) is 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride is Cc1nn(-c2ccc(F)cc2)nc1C(=O)Cl.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride?
The InChIKey is YBWRLBBTSLBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O/c1-6-9(10(11)16)14-15(13-6)8-4-2-7(12)3-5-8/h2-5H,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride?
2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride has a molecular weight of 239.64 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyltriazole-4-carbonyl chloride is sourced from PubChem (CID 50849352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).